REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1grn_1_B DATA FIRST_RESID 260 DATA SEQUENCE LPNQQFGVSL QHLQEKNPEQ EPIPIVLRET VAYLQAHALT TEGIFRRSAN DATA SEQUENCE TQVVREVQQK YNMGLPVDFD QYNELHLPAV ILKTFLRELP EPLLTFDLYP DATA SEQUENCE HVVGFLNIDE SQRVPATLQV LQTLPEENYQ VLRFLTAFLV QISAHSDQNK DATA SEQUENCE MTNTNLAVVF GPNLLWAKDA AITLKAINPI NTFTKFLLDH QGELFPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 260 L HA 0.000 nan 4.340 nan 0.000 0.249 260 L C 0.000 176.896 176.870 0.043 0.000 1.165 260 L CA 0.000 54.862 54.840 0.036 0.000 0.813 260 L CB 0.000 42.077 42.059 0.031 0.000 0.961 261 P HA 0.066 nan 4.420 nan 0.000 0.269 261 P C 0.528 177.857 177.300 0.047 0.000 1.153 261 P CA 1.563 64.683 63.100 0.032 0.000 0.754 261 P CB 0.234 31.946 31.700 0.020 0.000 0.758 262 N N -1.551 117.181 118.700 0.054 0.000 2.984 262 N HA -0.167 4.569 4.740 -0.007 0.000 0.227 262 N C 0.071 175.643 175.510 0.102 0.000 0.903 262 N CA 0.704 53.796 53.050 0.070 0.000 0.995 262 N CB -1.186 37.340 38.487 0.064 0.000 1.065 262 N HN 0.578 nan 8.380 nan 0.000 0.585 263 Q N 1.597 121.458 119.800 0.101 0.000 2.244 263 Q HA 0.050 4.386 4.340 -0.007 0.000 0.278 263 Q C 1.051 177.132 176.000 0.135 0.000 1.093 263 Q CA 0.864 56.748 55.803 0.135 0.000 0.916 263 Q CB 0.617 29.423 28.738 0.112 0.000 1.159 263 Q HN 0.087 nan 8.270 nan 0.000 0.384 264 Q N 3.256 123.153 119.800 0.161 0.000 2.378 264 Q HA 0.190 4.526 4.340 -0.007 0.000 0.216 264 Q C -0.542 175.423 176.000 -0.058 0.000 0.892 264 Q CA 0.457 56.275 55.803 0.025 0.000 0.931 264 Q CB 0.519 29.177 28.738 -0.133 0.000 1.086 264 Q HN 0.547 nan 8.270 nan 0.000 0.528 265 F N -0.321 119.735 119.950 0.176 0.000 2.458 265 F HA 0.528 5.053 4.527 -0.003 0.000 0.330 265 F C 1.388 177.201 175.800 0.021 0.000 1.082 265 F CA -0.161 57.898 58.000 0.098 0.000 0.995 265 F CB 1.847 40.904 39.000 0.096 0.000 1.170 265 F HN 0.158 nan 8.300 nan 0.000 0.478 266 G N 1.020 109.889 108.800 0.116 0.000 2.168 266 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.263 266 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.263 266 G C -0.540 174.388 174.900 0.046 0.000 0.977 266 G CA 0.148 45.285 45.100 0.063 0.000 0.659 266 G HN 0.569 nan 8.290 nan 0.000 0.533 267 V N 1.530 121.459 119.914 0.026 0.000 2.483 267 V HA 0.679 4.795 4.120 -0.007 0.000 0.295 267 V C 1.105 177.204 176.094 0.009 0.000 1.035 267 V CA -0.311 62.029 62.300 0.067 0.000 0.896 267 V CB 1.597 33.486 31.823 0.111 0.000 0.986 267 V HN 0.943 nan 8.190 nan 0.000 0.447 268 S N 4.576 120.279 115.700 0.006 0.000 2.569 268 S HA 0.210 4.676 4.470 -0.007 0.000 0.274 268 S C 1.078 175.658 174.600 -0.032 0.000 1.353 268 S CA -0.316 57.832 58.200 -0.086 0.000 1.023 268 S CB 0.314 63.365 63.200 -0.248 0.000 0.876 268 S HN 0.548 nan 8.310 nan 0.000 0.540 269 L N 1.368 122.568 121.223 -0.038 0.000 2.083 269 L HA -0.191 4.145 4.340 -0.007 0.000 0.209 269 L C 3.017 179.901 176.870 0.024 0.000 1.083 269 L CA 1.843 56.696 54.840 0.023 0.000 0.752 269 L CB -0.833 41.240 42.059 0.023 0.000 0.899 269 L HN 0.925 nan 8.230 nan 0.000 0.433 270 Q N -1.137 118.648 119.800 -0.026 0.000 2.083 270 Q HA -0.216 4.120 4.340 -0.007 0.000 0.198 270 Q C 2.057 178.118 176.000 0.101 0.000 0.969 270 Q CA 1.391 57.196 55.803 0.003 0.000 0.838 270 Q CB -0.390 28.320 28.738 -0.048 0.000 0.900 270 Q HN 0.401 nan 8.270 nan 0.000 0.436 271 H N 0.937 120.020 119.070 0.021 0.000 2.387 271 H HA -0.012 4.540 4.556 -0.007 0.000 0.299 271 H C 2.063 177.408 175.328 0.027 0.000 1.090 271 H CA 1.383 57.445 56.048 0.023 0.000 1.332 271 H CB -0.193 29.583 29.762 0.024 0.000 1.386 271 H HN 0.249 nan 8.280 nan 0.000 0.516 272 L N 0.013 121.333 121.223 0.161 0.000 2.046 272 L HA -0.201 4.135 4.340 -0.007 0.000 0.208 272 L C 2.581 179.493 176.870 0.070 0.000 1.077 272 L CA 1.385 56.288 54.840 0.105 0.000 0.747 272 L CB -0.297 41.826 42.059 0.106 0.000 0.896 272 L HN 0.214 nan 8.230 nan 0.000 0.432 273 Q N 0.473 120.313 119.800 0.066 0.000 2.123 273 Q HA -0.173 4.163 4.340 -0.007 0.000 0.199 273 Q C 1.938 177.964 176.000 0.044 0.000 0.966 273 Q CA 1.424 57.252 55.803 0.042 0.000 0.845 273 Q CB 0.011 28.769 28.738 0.033 0.000 0.907 273 Q HN 0.413 nan 8.270 nan 0.000 0.439 274 E N 0.434 120.673 120.200 0.066 0.000 2.070 274 E HA -0.232 4.114 4.350 -0.007 0.000 0.197 274 E C 1.352 177.971 176.600 0.032 0.000 1.004 274 E CA 1.701 58.134 56.400 0.055 0.000 0.805 274 E CB -0.173 29.575 29.700 0.080 0.000 0.744 274 E HN 0.516 nan 8.360 nan 0.000 0.451 275 K N 0.538 120.957 120.400 0.031 0.000 2.458 275 K HA 0.061 4.377 4.320 -0.007 0.000 0.194 275 K C 0.470 177.081 176.600 0.019 0.000 1.024 275 K CA 0.055 56.353 56.287 0.018 0.000 1.108 275 K CB 0.166 32.675 32.500 0.014 0.000 0.846 275 K HN -0.123 nan 8.250 nan 0.000 0.518 276 N N 2.264 120.976 118.700 0.020 0.000 2.444 276 N HA 0.147 4.883 4.740 -0.007 0.000 0.262 276 N C -1.780 173.735 175.510 0.009 0.000 0.974 276 N CA -2.199 50.859 53.050 0.013 0.000 0.933 276 N CB 1.644 40.137 38.487 0.010 0.000 1.137 276 N HN -0.067 nan 8.380 nan 0.000 0.498 277 P HA -0.063 nan 4.420 nan 0.000 0.222 277 P C -0.451 176.850 177.300 0.002 0.000 1.147 277 P CA 1.073 64.175 63.100 0.004 0.000 0.790 277 P CB 0.665 32.367 31.700 0.004 0.000 0.780 278 E N 0.270 120.469 120.200 -0.001 0.000 2.222 278 E HA 0.205 4.551 4.350 -0.007 0.000 0.272 278 E C 0.156 176.751 176.600 -0.008 0.000 0.982 278 E CA -0.787 55.610 56.400 -0.005 0.000 0.842 278 E CB 0.751 30.445 29.700 -0.009 0.000 1.144 278 E HN -0.006 nan 8.360 nan 0.000 0.397 279 Q N 2.163 121.958 119.800 -0.009 0.000 2.513 279 Q HA 0.082 4.418 4.340 -0.007 0.000 0.227 279 Q C -0.909 175.077 176.000 -0.023 0.000 1.257 279 Q CA 0.462 56.258 55.803 -0.011 0.000 0.915 279 Q CB -0.094 28.640 28.738 -0.008 0.000 1.507 279 Q HN 0.417 nan 8.270 nan 0.000 0.543 280 E N 3.360 123.542 120.200 -0.030 0.000 2.101 280 E HA 0.153 4.499 4.350 -0.007 0.000 0.260 280 E C -1.574 174.987 176.600 -0.065 0.000 0.897 280 E CA -1.682 54.685 56.400 -0.055 0.000 0.744 280 E CB 1.190 30.854 29.700 -0.060 0.000 1.140 280 E HN 0.249 nan 8.360 nan 0.000 0.419 281 P HA -0.027 nan 4.420 nan 0.000 0.239 281 P C -0.012 177.212 177.300 -0.126 0.000 1.184 281 P CA 0.725 63.783 63.100 -0.070 0.000 0.760 281 P CB 0.478 32.146 31.700 -0.053 0.000 0.884 282 I N 0.675 121.126 120.570 -0.199 0.000 2.468 282 I HA 0.351 4.517 4.170 -0.007 0.000 0.285 282 I C -2.625 173.352 176.117 -0.233 0.000 1.039 282 I CA -3.492 57.631 61.300 -0.296 0.000 1.074 282 I CB 1.554 39.170 38.000 -0.639 0.000 1.228 282 I HN -0.304 nan 8.210 nan 0.000 0.436 283 P HA 0.181 nan 4.420 nan 0.000 0.268 283 P C 1.425 178.539 177.300 -0.310 0.000 1.208 283 P CA 0.002 62.960 63.100 -0.236 0.000 0.777 283 P CB 1.354 32.871 31.700 -0.306 0.000 0.875 284 I N 2.265 122.688 120.570 -0.245 0.000 2.208 284 I HA -0.245 3.921 4.170 -0.007 0.000 0.245 284 I C 1.531 177.499 176.117 -0.249 0.000 1.097 284 I CA 1.729 62.934 61.300 -0.159 0.000 1.363 284 I CB -0.008 37.989 38.000 -0.005 0.000 1.051 284 I HN 0.057 nan 8.210 nan 0.000 0.413 285 V N 1.470 121.014 119.914 -0.615 0.000 2.343 285 V HA -0.307 3.809 4.120 -0.007 0.000 0.247 285 V C 2.400 178.211 176.094 -0.473 0.000 1.051 285 V CA 1.939 63.749 62.300 -0.816 0.000 1.036 285 V CB -0.590 30.458 31.823 -1.291 0.000 0.654 285 V HN 0.426 nan 8.190 nan 0.000 0.451 286 L N -0.734 120.161 121.223 -0.548 0.000 2.044 286 L HA -0.128 4.208 4.340 -0.007 0.000 0.205 286 L C 2.727 179.579 176.870 -0.030 0.000 1.075 286 L CA 1.633 56.349 54.840 -0.206 0.000 0.747 286 L CB -0.672 41.302 42.059 -0.142 0.000 0.903 286 L HN 0.207 nan 8.230 nan 0.000 0.435 287 R N 0.426 120.853 120.500 -0.121 0.000 2.096 287 R HA -0.205 4.131 4.340 -0.007 0.000 0.240 287 R C 2.197 178.523 176.300 0.043 0.000 1.139 287 R CA 1.889 57.949 56.100 -0.066 0.000 0.952 287 R CB -0.034 30.183 30.300 -0.138 0.000 0.854 287 R HN 0.442 nan 8.270 nan 0.000 0.436 288 E N -1.093 119.148 120.200 0.068 0.000 2.076 288 E HA -0.120 4.226 4.350 -0.007 0.000 0.190 288 E C 2.020 178.753 176.600 0.222 0.000 0.979 288 E CA 1.634 58.150 56.400 0.194 0.000 0.807 288 E CB -0.048 29.840 29.700 0.312 0.000 0.761 288 E HN 0.537 nan 8.360 nan 0.000 0.454 289 T N -0.174 114.460 114.554 0.132 0.000 2.674 289 T HA -0.131 4.215 4.350 -0.007 0.000 0.265 289 T C 2.213 176.891 174.700 -0.036 0.000 1.039 289 T CA 1.141 63.243 62.100 0.003 0.000 1.150 289 T CB -0.786 68.064 68.868 -0.029 0.000 0.864 289 T HN -0.058 nan 8.240 nan 0.000 0.427 290 V N 2.314 122.155 119.914 -0.121 0.000 2.392 290 V HA -0.123 3.993 4.120 -0.007 0.000 0.249 290 V C 3.229 179.098 176.094 -0.375 0.000 1.059 290 V CA 1.712 63.700 62.300 -0.519 0.000 1.051 290 V CB -1.452 30.068 31.823 -0.506 0.000 0.658 290 V HN 0.727 nan 8.190 nan 0.000 0.455 291 A N -1.170 121.605 122.820 -0.075 0.000 1.873 291 A HA -0.245 4.071 4.320 -0.007 0.000 0.215 291 A C 2.150 179.768 177.584 0.056 0.000 1.186 291 A CA 1.948 53.987 52.037 0.004 0.000 0.616 291 A CB -0.776 18.276 19.000 0.087 0.000 0.823 291 A HN 0.587 nan 8.150 nan 0.000 0.442 292 Y N 0.573 120.899 120.300 0.044 0.000 2.145 292 Y HA -0.159 4.387 4.550 -0.006 0.000 0.286 292 Y C 2.039 177.997 175.900 0.096 0.000 1.145 292 Y CA 1.918 60.099 58.100 0.136 0.000 1.148 292 Y CB -0.242 38.311 38.460 0.154 0.000 0.981 292 Y HN 0.217 nan 8.280 nan 0.000 0.507 293 L N -0.283 121.009 121.223 0.115 0.000 2.131 293 L HA -0.267 4.069 4.340 -0.007 0.000 0.210 293 L C 2.412 179.323 176.870 0.068 0.000 1.092 293 L CA 1.472 56.369 54.840 0.094 0.000 0.759 293 L CB -0.624 41.557 42.059 0.203 0.000 0.903 293 L HN 0.305 nan 8.230 nan 0.000 0.435 294 Q N -0.283 119.521 119.800 0.006 0.000 2.167 294 Q HA -0.119 4.217 4.340 -0.007 0.000 0.202 294 Q C 2.141 178.081 176.000 -0.101 0.000 0.970 294 Q CA 1.446 57.258 55.803 0.015 0.000 0.855 294 Q CB -0.100 28.616 28.738 -0.037 0.000 0.911 294 Q HN 0.556 nan 8.270 nan 0.000 0.438 295 A N -0.748 121.952 122.820 -0.200 0.000 2.275 295 A HA -0.016 4.300 4.320 -0.007 0.000 0.212 295 A C 0.855 178.001 177.584 -0.731 0.000 1.201 295 A CA 0.376 52.161 52.037 -0.421 0.000 0.843 295 A CB 0.125 18.850 19.000 -0.459 0.000 0.873 295 A HN 0.329 nan 8.150 nan 0.000 0.492 296 H N -3.058 115.849 119.070 -0.272 0.000 3.710 296 H HA 0.265 4.817 4.556 -0.006 0.000 0.245 296 H C 1.179 176.408 175.328 -0.165 0.000 1.011 296 H CA 0.731 56.623 56.048 -0.261 0.000 1.098 296 H CB 0.393 29.881 29.762 -0.456 0.000 1.406 296 H HN 0.411 nan 8.280 nan 0.000 0.657 297 A N 1.413 124.217 122.820 -0.027 0.000 2.574 297 A HA 0.288 4.604 4.320 -0.007 0.000 0.283 297 A C 1.642 179.184 177.584 -0.071 0.000 1.270 297 A CA -0.234 51.771 52.037 -0.054 0.000 0.945 297 A CB -0.361 18.589 19.000 -0.084 0.000 1.127 297 A HN 0.136 nan 8.150 nan 0.000 0.522 298 L N -0.107 121.047 121.223 -0.115 0.000 2.353 298 L HA -0.088 4.249 4.340 -0.007 0.000 0.220 298 L C 2.267 179.015 176.870 -0.203 0.000 1.133 298 L CA 1.766 56.457 54.840 -0.249 0.000 0.798 298 L CB -0.287 41.492 42.059 -0.467 0.000 0.922 298 L HN 0.648 nan 8.230 nan 0.000 0.445 299 T N -6.973 107.532 114.554 -0.082 0.000 3.043 299 T HA 0.073 4.419 4.350 -0.007 0.000 0.272 299 T C 0.759 175.464 174.700 0.009 0.000 0.990 299 T CA -0.252 61.848 62.100 -0.001 0.000 0.897 299 T CB -0.075 68.812 68.868 0.031 0.000 1.111 299 T HN -0.067 nan 8.240 nan 0.000 0.529 300 T N 3.678 118.222 114.554 -0.017 0.000 2.793 300 T HA 0.111 4.457 4.350 -0.007 0.000 0.289 300 T C 0.102 174.830 174.700 0.047 0.000 0.956 300 T CA 0.051 62.144 62.100 -0.011 0.000 1.177 300 T CB 0.447 69.251 68.868 -0.106 0.000 0.897 300 T HN 0.487 nan 8.240 nan 0.000 0.533 301 E N 2.323 122.568 120.200 0.074 0.000 2.465 301 E HA 0.225 4.571 4.350 -0.007 0.000 0.260 301 E C 1.271 177.954 176.600 0.138 0.000 0.980 301 E CA 0.498 56.952 56.400 0.090 0.000 0.927 301 E CB -0.027 29.716 29.700 0.072 0.000 0.934 301 E HN 0.930 nan 8.360 nan 0.000 0.459 302 G N 4.437 113.305 108.800 0.113 0.000 2.203 302 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.263 302 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.263 302 G C 0.256 175.259 174.900 0.172 0.000 1.012 302 G CA 0.440 45.607 45.100 0.112 0.000 0.749 302 G HN 0.651 nan 8.290 nan 0.000 0.512 303 I N -0.980 119.708 120.570 0.198 0.000 2.556 303 I HA 0.437 4.603 4.170 -0.007 0.000 0.284 303 I C 1.348 177.571 176.117 0.176 0.000 1.114 303 I CA 0.397 61.785 61.300 0.146 0.000 1.418 303 I CB -0.014 37.938 38.000 -0.080 0.000 1.394 303 I HN 0.365 nan 8.210 nan 0.000 0.552 304 F N 4.191 124.259 119.950 0.196 0.000 2.258 304 F HA -0.240 4.282 4.527 -0.008 0.000 0.438 304 F C 1.499 177.338 175.800 0.065 0.000 0.547 304 F CA 1.181 59.267 58.000 0.142 0.000 1.725 304 F CB -1.389 37.769 39.000 0.263 0.000 2.391 304 F HN 0.596 nan 8.300 nan 0.000 0.260 305 R N 0.601 121.210 120.500 0.181 0.000 2.102 305 R HA 0.220 4.556 4.340 -0.007 0.000 0.208 305 R C 1.188 177.481 176.300 -0.012 0.000 1.131 305 R CA 0.205 56.354 56.100 0.082 0.000 1.054 305 R CB 0.291 30.631 30.300 0.066 0.000 0.954 305 R HN 0.037 nan 8.270 nan 0.000 0.465 306 R N 0.894 121.325 120.500 -0.115 0.000 2.774 306 R HA 0.132 4.468 4.340 -0.007 0.000 0.269 306 R C -0.231 175.964 176.300 -0.175 0.000 1.068 306 R CA 0.193 56.140 56.100 -0.255 0.000 1.180 306 R CB 1.007 30.895 30.300 -0.686 0.000 1.077 306 R HN 0.162 nan 8.270 nan 0.000 0.513 307 S N -0.682 114.928 115.700 -0.150 0.000 2.766 307 S HA 0.749 5.215 4.470 -0.007 0.000 0.307 307 S C -0.537 174.033 174.600 -0.051 0.000 1.121 307 S CA -0.782 57.374 58.200 -0.073 0.000 0.980 307 S CB 1.963 65.132 63.200 -0.052 0.000 1.159 307 S HN 0.727 nan 8.310 nan 0.000 0.546 308 A N 0.784 123.594 122.820 -0.017 0.000 2.437 308 A HA 0.612 4.928 4.320 -0.007 0.000 0.288 308 A C -0.475 177.106 177.584 -0.005 0.000 1.201 308 A CA -0.826 51.214 52.037 0.005 0.000 0.795 308 A CB 0.481 19.488 19.000 0.013 0.000 1.359 308 A HN 0.793 nan 8.150 nan 0.000 0.435 309 N N -0.064 118.639 118.700 0.004 0.000 2.468 309 N HA -0.004 4.732 4.740 -0.007 0.000 0.265 309 N C 0.571 176.074 175.510 -0.012 0.000 1.199 309 N CA 0.548 53.599 53.050 0.001 0.000 0.928 309 N CB 0.712 39.208 38.487 0.015 0.000 1.059 309 N HN 0.507 nan 8.380 nan 0.000 0.467 310 T N 2.462 117.006 114.554 -0.016 0.000 2.803 310 T HA -0.153 4.193 4.350 -0.007 0.000 0.269 310 T C 1.649 176.333 174.700 -0.028 0.000 1.052 310 T CA 1.075 63.160 62.100 -0.026 0.000 1.136 310 T CB -0.021 68.832 68.868 -0.025 0.000 0.864 310 T HN 0.531 nan 8.240 nan 0.000 0.467 311 Q N 0.526 120.316 119.800 -0.016 0.000 2.096 311 Q HA 0.000 4.336 4.340 -0.007 0.000 0.197 311 Q C 2.504 178.497 176.000 -0.012 0.000 0.964 311 Q CA 0.957 56.753 55.803 -0.012 0.000 0.838 311 Q CB -0.478 28.259 28.738 -0.000 0.000 0.906 311 Q HN 0.407 nan 8.270 nan 0.000 0.444 312 V N 0.511 120.421 119.914 -0.006 0.000 2.295 312 V HA -0.206 3.910 4.120 -0.007 0.000 0.246 312 V C 2.491 178.544 176.094 -0.067 0.000 1.049 312 V CA 1.691 63.981 62.300 -0.016 0.000 1.024 312 V CB -1.016 30.807 31.823 -0.001 0.000 0.648 312 V HN 0.257 nan 8.190 nan 0.000 0.447 313 V N 0.384 120.261 119.914 -0.062 0.000 2.332 313 V HA -0.317 3.799 4.120 -0.007 0.000 0.248 313 V C 2.656 178.697 176.094 -0.088 0.000 1.055 313 V CA 2.352 64.611 62.300 -0.070 0.000 1.038 313 V CB -0.520 31.268 31.823 -0.058 0.000 0.651 313 V HN 0.515 nan 8.190 nan 0.000 0.450 314 R N 0.276 120.728 120.500 -0.079 0.000 2.081 314 R HA -0.168 4.168 4.340 -0.007 0.000 0.235 314 R C 2.367 178.631 176.300 -0.060 0.000 1.131 314 R CA 1.887 57.934 56.100 -0.087 0.000 0.960 314 R CB -0.462 29.801 30.300 -0.061 0.000 0.856 314 R HN 0.886 nan 8.270 nan 0.000 0.436 315 E N 0.619 120.800 120.200 -0.032 0.000 2.150 315 E HA -0.113 4.233 4.350 -0.007 0.000 0.193 315 E C 1.783 178.386 176.600 0.004 0.000 0.985 315 E CA 1.232 57.631 56.400 -0.003 0.000 0.814 315 E CB -0.112 29.603 29.700 0.024 0.000 0.752 315 E HN 0.096 nan 8.360 nan 0.000 0.466 316 V N 1.574 121.474 119.914 -0.025 0.000 2.453 316 V HA -0.222 3.894 4.120 -0.007 0.000 0.247 316 V C 2.488 178.688 176.094 0.176 0.000 1.048 316 V CA 1.942 64.244 62.300 0.002 0.000 1.049 316 V CB -0.565 31.229 31.823 -0.049 0.000 0.672 316 V HN 0.271 nan 8.190 nan 0.000 0.457 317 Q N -0.326 119.530 119.800 0.093 0.000 2.061 317 Q HA -0.323 4.013 4.340 -0.007 0.000 0.204 317 Q C 2.349 178.478 176.000 0.215 0.000 0.984 317 Q CA 2.063 57.899 55.803 0.054 0.000 0.846 317 Q CB -0.267 28.178 28.738 -0.489 0.000 0.902 317 Q HN 0.598 nan 8.270 nan 0.000 0.421 318 Q N 1.499 121.350 119.800 0.086 0.000 2.045 318 Q HA -0.212 4.124 4.340 -0.007 0.000 0.206 318 Q C 1.647 177.711 176.000 0.108 0.000 0.991 318 Q CA 1.956 57.811 55.803 0.085 0.000 0.851 318 Q CB -0.047 28.713 28.738 0.036 0.000 0.911 318 Q HN 0.226 nan 8.270 nan 0.000 0.418 319 K N -1.069 119.369 120.400 0.063 0.000 2.063 319 K HA -0.192 4.124 4.320 -0.007 0.000 0.208 319 K C 2.168 178.774 176.600 0.010 0.000 1.048 319 K CA 1.571 57.848 56.287 -0.016 0.000 0.928 319 K CB -0.378 32.046 32.500 -0.127 0.000 0.713 319 K HN 0.280 nan 8.250 nan 0.000 0.442 320 Y N 1.578 121.960 120.300 0.135 0.000 2.224 320 Y HA -0.147 4.398 4.550 -0.008 0.000 0.289 320 Y C 1.703 177.690 175.900 0.144 0.000 1.146 320 Y CA 1.330 59.521 58.100 0.153 0.000 1.182 320 Y CB -0.373 38.254 38.460 0.278 0.000 0.983 320 Y HN 0.202 nan 8.280 nan 0.000 0.524 321 N N -1.146 117.759 118.700 0.343 0.000 2.494 321 N HA -0.089 4.647 4.740 -0.007 0.000 0.182 321 N C 1.237 176.832 175.510 0.141 0.000 1.076 321 N CA 0.336 53.529 53.050 0.240 0.000 0.908 321 N CB 0.025 38.656 38.487 0.240 0.000 0.967 321 N HN 0.238 nan 8.380 nan 0.000 0.449 322 M N -0.662 119.004 119.600 0.110 0.000 2.465 322 M HA 0.156 4.632 4.480 -0.007 0.000 0.249 322 M C 1.268 177.594 176.300 0.043 0.000 1.130 322 M CA 0.407 55.742 55.300 0.059 0.000 1.067 322 M CB -0.250 32.371 32.600 0.034 0.000 1.394 322 M HN 0.229 nan 8.290 nan 0.000 0.483 323 G N 1.527 110.361 108.800 0.056 0.000 2.143 323 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.249 323 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.249 323 G C 0.080 174.974 174.900 -0.010 0.000 0.981 323 G CA -0.091 45.031 45.100 0.035 0.000 0.665 323 G HN 0.411 nan 8.290 nan 0.000 0.528 324 L N 2.086 123.285 121.223 -0.041 0.000 2.350 324 L HA 0.411 4.747 4.340 -0.007 0.000 0.275 324 L C -0.996 175.776 176.870 -0.163 0.000 1.099 324 L CA -2.078 52.712 54.840 -0.083 0.000 0.808 324 L CB 0.770 42.784 42.059 -0.075 0.000 1.149 324 L HN -0.001 nan 8.230 nan 0.000 0.442 325 P HA 0.073 nan 4.420 nan 0.000 0.269 325 P C -0.947 176.189 177.300 -0.275 0.000 1.217 325 P CA -0.125 62.865 63.100 -0.182 0.000 0.783 325 P CB 1.256 32.887 31.700 -0.115 0.000 0.898 326 V N 1.485 121.193 119.914 -0.343 0.000 2.709 326 V HA 0.356 4.472 4.120 -0.007 0.000 0.308 326 V C -0.560 175.293 176.094 -0.402 0.000 1.062 326 V CA -0.285 61.746 62.300 -0.448 0.000 0.901 326 V CB 1.989 33.351 31.823 -0.769 0.000 1.003 326 V HN 0.608 nan 8.190 nan 0.000 0.425 327 D N 2.000 122.176 120.400 -0.374 0.000 2.620 327 D HA 0.458 5.094 4.640 -0.007 0.000 0.252 327 D C -0.052 176.067 176.300 -0.301 0.000 1.207 327 D CA -0.414 53.414 54.000 -0.286 0.000 0.884 327 D CB 1.324 42.021 40.800 -0.170 0.000 1.262 327 D HN 0.263 nan 8.370 nan 0.000 0.552 328 F N 1.271 121.113 119.950 -0.180 0.000 2.811 328 F HA 0.100 4.623 4.527 -0.008 0.000 0.301 328 F C 1.821 177.467 175.800 -0.258 0.000 1.151 328 F CA 0.080 57.887 58.000 -0.321 0.000 1.412 328 F CB 0.121 38.444 39.000 -1.128 0.000 1.113 328 F HN 0.407 nan 8.300 nan 0.000 0.579 329 D N 0.169 120.570 120.400 0.002 0.000 2.183 329 D HA -0.164 4.472 4.640 -0.007 0.000 0.203 329 D C 2.123 178.406 176.300 -0.028 0.000 0.969 329 D CA 1.126 55.171 54.000 0.076 0.000 0.842 329 D CB -0.218 40.637 40.800 0.091 0.000 0.957 329 D HN 0.478 nan 8.370 nan 0.000 0.484 330 Q N -0.508 119.189 119.800 -0.172 0.000 2.472 330 Q HA -0.100 4.236 4.340 -0.007 0.000 0.208 330 Q C 1.078 176.843 176.000 -0.391 0.000 0.958 330 Q CA 0.895 56.512 55.803 -0.310 0.000 0.932 330 Q CB -0.192 28.275 28.738 -0.450 0.000 1.007 330 Q HN 0.292 nan 8.270 nan 0.000 0.508 331 Y N 0.758 121.045 120.300 -0.023 0.000 2.490 331 Y HA 0.159 4.706 4.550 -0.006 0.000 0.285 331 Y C 0.502 176.413 175.900 0.017 0.000 1.117 331 Y CA 0.113 58.215 58.100 0.004 0.000 1.262 331 Y CB 0.348 38.832 38.460 0.041 0.000 1.043 331 Y HN 0.172 nan 8.280 nan 0.000 0.553 332 N N 0.907 119.683 118.700 0.127 0.000 2.741 332 N HA -0.227 4.509 4.740 -0.007 0.000 0.251 332 N C -0.464 175.107 175.510 0.101 0.000 1.112 332 N CA 1.288 54.390 53.050 0.087 0.000 0.750 332 N CB -1.050 37.470 38.487 0.055 0.000 1.119 332 N HN 0.424 nan 8.380 nan 0.000 0.561 333 E N 0.521 120.800 120.200 0.131 0.000 2.279 333 E HA 0.360 4.706 4.350 -0.007 0.000 0.252 333 E C 0.644 177.270 176.600 0.042 0.000 0.894 333 E CA -0.458 56.001 56.400 0.098 0.000 0.785 333 E CB 0.672 30.442 29.700 0.115 0.000 1.237 333 E HN 0.140 nan 8.360 nan 0.000 0.418 334 L N 3.484 124.679 121.223 -0.046 0.000 2.217 334 L HA -0.042 4.294 4.340 -0.007 0.000 0.211 334 L C 1.352 178.059 176.870 -0.272 0.000 1.107 334 L CA 0.586 55.346 54.840 -0.133 0.000 0.783 334 L CB -0.151 41.779 42.059 -0.214 0.000 0.919 334 L HN 0.672 nan 8.230 nan 0.000 0.442 335 H N -0.977 118.055 119.070 -0.065 0.000 2.547 335 H HA -0.055 4.497 4.556 -0.006 0.000 0.272 335 H C 1.985 177.232 175.328 -0.136 0.000 0.989 335 H CA 0.574 56.550 56.048 -0.120 0.000 1.214 335 H CB 0.368 30.083 29.762 -0.078 0.000 1.389 335 H HN 0.236 nan 8.280 nan 0.000 0.577 336 L N 2.676 123.875 121.223 -0.040 0.000 1.976 336 L HA -0.050 4.286 4.340 -0.007 0.000 0.209 336 L C -0.598 176.143 176.870 -0.215 0.000 1.071 336 L CA 1.680 56.467 54.840 -0.089 0.000 0.746 336 L CB -1.205 40.815 42.059 -0.067 0.000 0.890 336 L HN 0.071 nan 8.230 nan 0.000 0.432 337 P HA -0.152 nan 4.420 nan 0.000 0.218 337 P C 1.363 178.500 177.300 -0.273 0.000 1.149 337 P CA 1.956 64.613 63.100 -0.738 0.000 0.817 337 P CB -0.160 30.840 31.700 -1.167 0.000 0.785 338 A N 0.049 122.721 122.820 -0.247 0.000 1.902 338 A HA -0.096 4.220 4.320 -0.007 0.000 0.217 338 A C 2.487 180.093 177.584 0.036 0.000 1.181 338 A CA 1.672 53.551 52.037 -0.264 0.000 0.623 338 A CB -1.578 17.022 19.000 -0.666 0.000 0.818 338 A HN 0.073 nan 8.150 nan 0.000 0.443 339 V N 0.516 120.427 119.914 -0.005 0.000 2.323 339 V HA -0.194 3.922 4.120 -0.007 0.000 0.244 339 V C 2.420 178.561 176.094 0.079 0.000 1.041 339 V CA 1.552 63.876 62.300 0.040 0.000 1.025 339 V CB -0.543 31.284 31.823 0.006 0.000 0.656 339 V HN 0.507 nan 8.190 nan 0.000 0.451 340 I N -0.188 120.426 120.570 0.074 0.000 2.264 340 I HA -0.225 3.942 4.170 -0.007 0.000 0.248 340 I C 2.451 178.722 176.117 0.255 0.000 1.111 340 I CA 1.583 62.986 61.300 0.172 0.000 1.382 340 I CB -1.139 36.984 38.000 0.205 0.000 1.060 340 I HN 0.338 nan 8.210 nan 0.000 0.418 341 L N 1.505 122.854 121.223 0.210 0.000 1.970 341 L HA -0.216 4.120 4.340 -0.007 0.000 0.212 341 L C 2.484 179.546 176.870 0.320 0.000 1.071 341 L CA 2.027 57.037 54.840 0.283 0.000 0.751 341 L CB -0.770 41.535 42.059 0.410 0.000 0.889 341 L HN 0.120 nan 8.230 nan 0.000 0.432 342 K N -1.351 119.184 120.400 0.225 0.000 2.147 342 K HA -0.104 4.212 4.320 -0.007 0.000 0.205 342 K C 1.837 178.508 176.600 0.119 0.000 1.049 342 K CA 1.702 58.023 56.287 0.056 0.000 0.936 342 K CB -0.410 31.995 32.500 -0.158 0.000 0.722 342 K HN 0.431 nan 8.250 nan 0.000 0.446 343 T N 1.222 115.876 114.554 0.166 0.000 2.833 343 T HA -0.143 4.203 4.350 -0.007 0.000 0.269 343 T C 1.421 176.313 174.700 0.319 0.000 1.054 343 T CA 1.005 63.206 62.100 0.169 0.000 1.135 343 T CB -0.284 68.655 68.868 0.117 0.000 0.869 343 T HN 0.194 nan 8.240 nan 0.000 0.466 344 F N 1.820 121.951 119.950 0.302 0.000 2.102 344 F HA -0.013 4.511 4.527 -0.006 0.000 0.298 344 F C 1.875 177.768 175.800 0.155 0.000 1.105 344 F CA 1.097 59.238 58.000 0.234 0.000 1.239 344 F CB -0.513 38.491 39.000 0.006 0.000 0.991 344 F HN 0.034 nan 8.300 nan 0.000 0.474 345 L N 0.138 121.481 121.223 0.200 0.000 1.989 345 L HA -0.241 4.095 4.340 -0.007 0.000 0.211 345 L C 2.722 179.667 176.870 0.126 0.000 1.071 345 L CA 1.947 56.862 54.840 0.126 0.000 0.749 345 L CB -0.863 41.342 42.059 0.242 0.000 0.890 345 L HN 0.097 nan 8.230 nan 0.000 0.431 346 R N 0.658 121.229 120.500 0.118 0.000 2.117 346 R HA -0.203 4.133 4.340 -0.007 0.000 0.243 346 R C 1.743 178.005 176.300 -0.065 0.000 1.143 346 R CA 1.760 57.878 56.100 0.030 0.000 0.968 346 R CB -0.103 30.167 30.300 -0.050 0.000 0.863 346 R HN 0.422 nan 8.270 nan 0.000 0.444 347 E N 0.234 120.421 120.200 -0.023 0.000 2.494 347 E HA 0.052 4.398 4.350 -0.007 0.000 0.193 347 E C -0.280 176.303 176.600 -0.030 0.000 1.074 347 E CA -0.277 56.106 56.400 -0.028 0.000 0.867 347 E CB 0.181 29.910 29.700 0.047 0.000 0.924 347 E HN 0.338 nan 8.360 nan 0.000 0.502 348 L N 1.602 122.810 121.223 -0.026 0.000 2.455 348 L HA 0.039 4.375 4.340 -0.007 0.000 0.272 348 L C -1.412 175.520 176.870 0.103 0.000 1.174 348 L CA -1.371 53.436 54.840 -0.056 0.000 0.869 348 L CB 0.367 42.368 42.059 -0.097 0.000 1.130 348 L HN -0.142 nan 8.230 nan 0.000 0.474 349 P HA -0.185 nan 4.420 nan 0.000 0.218 349 P C -0.352 177.033 177.300 0.141 0.000 1.154 349 P CA 1.510 64.667 63.100 0.094 0.000 0.872 349 P CB 0.249 31.972 31.700 0.037 0.000 0.790 350 E N -1.688 118.502 120.200 -0.017 0.000 2.288 350 E HA 0.355 4.701 4.350 -0.007 0.000 0.268 350 E C -2.628 173.669 176.600 -0.505 0.000 0.885 350 E CA -2.844 53.365 56.400 -0.319 0.000 0.767 350 E CB 1.096 30.571 29.700 -0.375 0.000 1.220 350 E HN -0.071 nan 8.360 nan 0.000 0.427 351 P HA -0.090 nan 4.420 nan 0.000 0.266 351 P C 0.677 177.654 177.300 -0.539 0.000 1.193 351 P CA -0.062 62.303 63.100 -1.225 0.000 0.770 351 P CB 0.519 31.302 31.700 -1.529 0.000 0.836 352 L N 4.060 125.114 121.223 -0.282 0.000 2.042 352 L HA -0.169 4.167 4.340 -0.007 0.000 0.210 352 L C 1.730 178.535 176.870 -0.109 0.000 1.076 352 L CA 1.902 56.671 54.840 -0.119 0.000 0.749 352 L CB -0.979 41.078 42.059 -0.003 0.000 0.893 352 L HN 0.369 nan 8.230 nan 0.000 0.432 353 L N -0.314 120.838 121.223 -0.118 0.000 2.551 353 L HA 0.027 4.363 4.340 -0.007 0.000 0.228 353 L C 0.494 177.300 176.870 -0.106 0.000 1.153 353 L CA 0.518 55.332 54.840 -0.043 0.000 0.851 353 L CB -1.168 40.914 42.059 0.038 0.000 0.959 353 L HN 0.658 nan 8.230 nan 0.000 0.451 354 T N -5.523 108.876 114.554 -0.257 0.000 0.541 354 T HA -0.279 4.067 4.350 -0.007 0.000 0.774 354 T C 0.317 174.887 174.700 -0.217 0.000 0.992 354 T CA 0.075 61.996 62.100 -0.299 0.000 4.077 354 T CB -1.108 67.682 68.868 -0.130 0.000 2.303 354 T HN 0.028 nan 8.240 nan 0.000 0.398 355 F N 1.635 121.492 119.950 -0.155 0.000 2.408 355 F HA 0.105 4.628 4.527 -0.008 0.000 0.300 355 F C 2.112 177.886 175.800 -0.044 0.000 1.090 355 F CA 1.304 59.223 58.000 -0.135 0.000 1.427 355 F CB -0.789 38.115 39.000 -0.160 0.000 1.070 355 F HN 0.734 nan 8.300 nan 0.000 0.549 356 D N -0.421 120.057 120.400 0.130 0.000 2.269 356 D HA -0.064 4.572 4.640 -0.007 0.000 0.208 356 D C 2.015 178.362 176.300 0.078 0.000 0.963 356 D CA 0.673 54.727 54.000 0.090 0.000 0.864 356 D CB -0.106 40.724 40.800 0.050 0.000 0.936 356 D HN 0.243 nan 8.370 nan 0.000 0.505 357 L N -0.246 121.014 121.223 0.062 0.000 2.592 357 L HA 0.057 4.393 4.340 -0.007 0.000 0.227 357 L C 1.543 178.431 176.870 0.030 0.000 1.127 357 L CA 0.064 54.914 54.840 0.017 0.000 0.884 357 L CB -0.256 41.782 42.059 -0.036 0.000 1.065 357 L HN 0.101 nan 8.230 nan 0.000 0.457 358 Y N 2.448 122.730 120.300 -0.030 0.000 2.114 358 Y HA -0.216 4.330 4.550 -0.007 0.000 0.282 358 Y C -0.344 175.528 175.900 -0.047 0.000 1.165 358 Y CA 2.200 60.283 58.100 -0.030 0.000 1.148 358 Y CB -1.213 37.262 38.460 0.024 0.000 0.972 358 Y HN 0.148 nan 8.280 nan 0.000 0.504 359 P HA -0.190 nan 4.420 nan 0.000 0.215 359 P C 1.153 178.413 177.300 -0.067 0.000 1.157 359 P CA 2.317 65.424 63.100 0.010 0.000 0.863 359 P CB -0.186 31.552 31.700 0.063 0.000 0.787 360 H N -0.474 118.513 119.070 -0.138 0.000 2.352 360 H HA -0.116 4.436 4.556 -0.007 0.000 0.299 360 H C 1.568 176.736 175.328 -0.266 0.000 1.097 360 H CA 1.646 57.593 56.048 -0.167 0.000 1.311 360 H CB -0.794 28.853 29.762 -0.191 0.000 1.377 360 H HN -0.180 nan 8.280 nan 0.000 0.504 361 V N 0.565 120.181 119.914 -0.497 0.000 2.270 361 V HA -0.257 3.859 4.120 -0.007 0.000 0.245 361 V C 2.809 178.671 176.094 -0.387 0.000 1.043 361 V CA 1.627 63.536 62.300 -0.652 0.000 1.014 361 V CB -0.821 30.646 31.823 -0.594 0.000 0.645 361 V HN 0.620 nan 8.190 nan 0.000 0.447 362 V N 0.009 119.688 119.914 -0.391 0.000 2.343 362 V HA -0.036 4.080 4.120 -0.007 0.000 0.247 362 V C 1.979 177.973 176.094 -0.165 0.000 1.051 362 V CA 2.174 64.300 62.300 -0.291 0.000 1.036 362 V CB -1.447 30.157 31.823 -0.364 0.000 0.654 362 V HN 0.468 nan 8.190 nan 0.000 0.451 363 G N -1.605 107.098 108.800 -0.161 0.000 3.496 363 G HA2 0.111 4.067 3.960 -0.007 0.000 0.273 363 G HA3 0.111 4.067 3.960 -0.007 0.000 0.273 363 G C 0.780 175.596 174.900 -0.139 0.000 1.279 363 G CA 0.015 45.044 45.100 -0.119 0.000 1.041 363 G HN 0.426 nan 8.290 nan 0.000 0.539 364 F N 1.013 120.754 119.950 -0.348 0.000 2.134 364 F HA 0.039 4.562 4.527 -0.006 0.000 0.299 364 F C 2.179 177.817 175.800 -0.269 0.000 1.097 364 F CA 1.061 58.808 58.000 -0.421 0.000 1.264 364 F CB 0.133 38.886 39.000 -0.411 0.000 1.001 364 F HN 0.128 nan 8.300 nan 0.000 0.479 365 L N -0.043 121.062 121.223 -0.197 0.000 2.552 365 L HA -0.104 4.232 4.340 -0.007 0.000 0.227 365 L C 1.253 178.004 176.870 -0.199 0.000 1.146 365 L CA 0.356 55.062 54.840 -0.224 0.000 0.858 365 L CB -0.733 41.269 42.059 -0.094 0.000 0.969 365 L HN 0.070 nan 8.230 nan 0.000 0.451 366 N N 0.152 118.744 118.700 -0.180 0.000 2.461 366 N HA 0.144 4.880 4.740 -0.007 0.000 0.188 366 N C 0.435 175.851 175.510 -0.156 0.000 1.134 366 N CA 0.489 53.458 53.050 -0.135 0.000 0.878 366 N CB 0.157 38.584 38.487 -0.100 0.000 0.972 366 N HN 0.281 nan 8.380 nan 0.000 0.456 367 I N 0.002 120.427 120.570 -0.242 0.000 2.664 367 I HA 0.138 4.304 4.170 -0.007 0.000 0.308 367 I C 0.156 176.134 176.117 -0.232 0.000 0.984 367 I CA -0.922 60.236 61.300 -0.236 0.000 1.213 367 I CB 0.867 38.670 38.000 -0.329 0.000 1.379 367 I HN -0.219 nan 8.210 nan 0.000 0.501 368 D N 3.478 123.781 120.400 -0.161 0.000 2.389 368 D HA -0.017 4.619 4.640 -0.007 0.000 0.247 368 D C 1.097 177.308 176.300 -0.149 0.000 1.128 368 D CA 0.050 53.973 54.000 -0.127 0.000 0.884 368 D CB 1.227 41.981 40.800 -0.077 0.000 1.194 368 D HN 0.509 nan 8.370 nan 0.000 0.441 369 E N 1.500 121.626 120.200 -0.122 0.000 2.187 369 E HA -0.212 4.134 4.350 -0.007 0.000 0.199 369 E C 1.386 177.960 176.600 -0.044 0.000 1.004 369 E CA 1.210 57.556 56.400 -0.090 0.000 0.813 369 E CB 0.190 29.868 29.700 -0.037 0.000 0.736 369 E HN 0.477 nan 8.360 nan 0.000 0.468 370 S N -0.602 115.077 115.700 -0.036 0.000 2.461 370 S HA -0.060 4.406 4.470 -0.007 0.000 0.228 370 S C 1.732 176.324 174.600 -0.014 0.000 1.005 370 S CA 0.482 58.675 58.200 -0.012 0.000 0.942 370 S CB 0.097 63.291 63.200 -0.010 0.000 0.776 370 S HN 0.052 nan 8.310 nan 0.000 0.514 371 Q N 0.319 120.093 119.800 -0.044 0.000 2.282 371 Q HA 0.346 4.682 4.340 -0.007 0.000 0.206 371 Q C 1.870 177.846 176.000 -0.039 0.000 0.878 371 Q CA -0.043 55.740 55.803 -0.035 0.000 0.944 371 Q CB 0.048 28.759 28.738 -0.044 0.000 1.100 371 Q HN 0.326 nan 8.270 nan 0.000 0.509 372 R N -0.378 120.063 120.500 -0.098 0.000 2.083 372 R HA -0.107 4.229 4.340 -0.007 0.000 0.237 372 R C 1.867 178.257 176.300 0.149 0.000 1.137 372 R CA 1.484 57.483 56.100 -0.169 0.000 0.951 372 R CB -1.112 28.967 30.300 -0.369 0.000 0.851 372 R HN 0.184 nan 8.270 nan 0.000 0.434 373 V N 2.271 122.320 119.914 0.225 0.000 2.223 373 V HA -0.169 3.947 4.120 -0.007 0.000 0.244 373 V C -0.574 175.609 176.094 0.147 0.000 1.045 373 V CA 2.114 64.551 62.300 0.227 0.000 1.000 373 V CB -1.580 30.287 31.823 0.074 0.000 0.635 373 V HN 0.263 nan 8.190 nan 0.000 0.445 374 P HA -0.134 nan 4.420 nan 0.000 0.220 374 P C 1.516 178.853 177.300 0.061 0.000 1.148 374 P CA 2.109 65.243 63.100 0.055 0.000 0.803 374 P CB 0.007 31.727 31.700 0.033 0.000 0.782 375 A N 0.061 122.933 122.820 0.088 0.000 1.897 375 A HA -0.090 4.226 4.320 -0.007 0.000 0.215 375 A C 2.343 179.990 177.584 0.105 0.000 1.181 375 A CA 2.107 54.207 52.037 0.105 0.000 0.620 375 A CB -1.779 17.305 19.000 0.140 0.000 0.821 375 A HN 0.166 nan 8.150 nan 0.000 0.443 376 T N 0.470 115.155 114.554 0.217 0.000 2.777 376 T HA -0.055 4.291 4.350 -0.007 0.000 0.266 376 T C 1.824 176.553 174.700 0.048 0.000 1.040 376 T CA 1.259 63.475 62.100 0.193 0.000 1.141 376 T CB -0.363 68.804 68.868 0.498 0.000 0.868 376 T HN 0.329 nan 8.240 nan 0.000 0.444 377 L N 0.824 122.078 121.223 0.052 0.000 2.012 377 L HA -0.216 4.120 4.340 -0.007 0.000 0.210 377 L C 2.944 179.811 176.870 -0.004 0.000 1.073 377 L CA 1.644 56.485 54.840 0.000 0.000 0.748 377 L CB -0.499 41.563 42.059 0.006 0.000 0.891 377 L HN 0.340 nan 8.230 nan 0.000 0.431 378 Q N -0.451 119.343 119.800 -0.010 0.000 2.124 378 Q HA -0.194 4.142 4.340 -0.007 0.000 0.202 378 Q C 2.154 178.129 176.000 -0.042 0.000 0.977 378 Q CA 1.807 57.598 55.803 -0.020 0.000 0.850 378 Q CB 0.092 28.820 28.738 -0.016 0.000 0.901 378 Q HN 0.372 nan 8.270 nan 0.000 0.429 379 V N 0.817 120.668 119.914 -0.104 0.000 2.358 379 V HA -0.259 3.857 4.120 -0.007 0.000 0.246 379 V C 2.265 178.337 176.094 -0.037 0.000 1.047 379 V CA 1.452 63.660 62.300 -0.154 0.000 1.035 379 V CB -0.474 31.066 31.823 -0.471 0.000 0.658 379 V HN 0.394 nan 8.190 nan 0.000 0.452 380 L N -0.366 120.868 121.223 0.018 0.000 2.083 380 L HA -0.177 4.159 4.340 -0.007 0.000 0.209 380 L C 2.669 179.674 176.870 0.225 0.000 1.083 380 L CA 1.250 56.173 54.840 0.139 0.000 0.752 380 L CB -0.682 41.437 42.059 0.100 0.000 0.899 380 L HN 0.340 nan 8.230 nan 0.000 0.433 381 Q N -0.311 119.558 119.800 0.114 0.000 2.364 381 Q HA -0.166 4.170 4.340 -0.007 0.000 0.209 381 Q C 2.170 178.182 176.000 0.021 0.000 0.977 381 Q CA 1.892 57.716 55.803 0.035 0.000 0.885 381 Q CB -0.336 28.397 28.738 -0.009 0.000 0.941 381 Q HN 0.678 nan 8.270 nan 0.000 0.464 382 T N -2.781 111.797 114.554 0.039 0.000 3.067 382 T HA 0.146 4.492 4.350 -0.007 0.000 0.257 382 T C 1.071 175.800 174.700 0.047 0.000 1.105 382 T CA -0.190 61.925 62.100 0.025 0.000 1.104 382 T CB -0.024 68.850 68.868 0.010 0.000 0.925 382 T HN 0.006 nan 8.240 nan 0.000 0.498 383 L N 2.347 123.629 121.223 0.098 0.000 2.485 383 L HA 0.275 4.611 4.340 -0.007 0.000 0.275 383 L C -2.123 174.811 176.870 0.106 0.000 1.207 383 L CA -1.947 52.963 54.840 0.116 0.000 0.855 383 L CB -0.005 42.175 42.059 0.201 0.000 1.114 383 L HN 0.041 nan 8.230 nan 0.000 0.485 384 P HA -0.023 nan 4.420 nan 0.000 0.265 384 P C 0.297 177.653 177.300 0.092 0.000 1.193 384 P CA -0.051 63.081 63.100 0.052 0.000 0.765 384 P CB 0.719 32.433 31.700 0.024 0.000 0.823 385 E N 3.597 123.837 120.200 0.066 0.000 2.086 385 E HA -0.307 4.039 4.350 -0.007 0.000 0.205 385 E C 1.666 178.341 176.600 0.126 0.000 1.027 385 E CA 2.069 58.520 56.400 0.084 0.000 0.830 385 E CB -0.340 29.378 29.700 0.031 0.000 0.751 385 E HN 0.552 nan 8.360 nan 0.000 0.456 386 E N 0.111 120.358 120.200 0.079 0.000 2.085 386 E HA -0.244 4.102 4.350 -0.007 0.000 0.194 386 E C 1.780 178.433 176.600 0.088 0.000 0.994 386 E CA 1.701 58.142 56.400 0.069 0.000 0.801 386 E CB -0.753 28.971 29.700 0.040 0.000 0.743 386 E HN 0.302 nan 8.360 nan 0.000 0.453 387 N N 0.389 119.143 118.700 0.089 0.000 2.084 387 N HA -0.154 4.582 4.740 -0.007 0.000 0.190 387 N C 1.674 177.259 175.510 0.125 0.000 1.030 387 N CA 1.416 54.516 53.050 0.083 0.000 0.849 387 N CB -0.616 37.905 38.487 0.056 0.000 1.012 387 N HN 0.239 nan 8.380 nan 0.000 0.423 388 Y N 1.596 121.941 120.300 0.076 0.000 2.128 388 Y HA -0.206 4.340 4.550 -0.006 0.000 0.284 388 Y C 2.135 178.106 175.900 0.120 0.000 1.154 388 Y CA 1.568 59.746 58.100 0.130 0.000 1.149 388 Y CB -0.182 38.350 38.460 0.121 0.000 0.976 388 Y HN 0.049 nan 8.280 nan 0.000 0.505 389 Q N -0.357 119.633 119.800 0.317 0.000 2.124 389 Q HA -0.132 4.204 4.340 -0.007 0.000 0.202 389 Q C 2.522 178.566 176.000 0.073 0.000 0.977 389 Q CA 1.611 57.535 55.803 0.201 0.000 0.850 389 Q CB -0.798 28.031 28.738 0.151 0.000 0.901 389 Q HN 0.477 nan 8.270 nan 0.000 0.429 390 V N 0.907 120.858 119.914 0.061 0.000 2.358 390 V HA -0.221 3.895 4.120 -0.007 0.000 0.246 390 V C 2.312 178.431 176.094 0.041 0.000 1.047 390 V CA 1.304 63.652 62.300 0.079 0.000 1.035 390 V CB -0.604 31.276 31.823 0.095 0.000 0.658 390 V HN 0.220 nan 8.190 nan 0.000 0.452 391 L N 0.485 121.668 121.223 -0.066 0.000 2.046 391 L HA -0.155 4.181 4.340 -0.007 0.000 0.208 391 L C 2.602 179.140 176.870 -0.554 0.000 1.077 391 L CA 2.168 56.884 54.840 -0.205 0.000 0.747 391 L CB -0.748 41.233 42.059 -0.130 0.000 0.896 391 L HN 0.257 nan 8.230 nan 0.000 0.432 392 R N -1.481 118.611 120.500 -0.680 0.000 2.081 392 R HA -0.248 4.088 4.340 -0.007 0.000 0.235 392 R C 2.365 178.395 176.300 -0.450 0.000 1.131 392 R CA 1.992 57.508 56.100 -0.973 0.000 0.960 392 R CB -0.653 29.407 30.300 -0.400 0.000 0.856 392 R HN 0.396 nan 8.270 nan 0.000 0.436 393 F N 1.186 120.955 119.950 -0.301 0.000 2.075 393 F HA -0.200 4.322 4.527 -0.007 0.000 0.297 393 F C 1.931 177.646 175.800 -0.141 0.000 1.113 393 F CA 1.470 59.371 58.000 -0.165 0.000 1.218 393 F CB -0.611 38.329 39.000 -0.100 0.000 0.984 393 F HN 0.109 nan 8.300 nan 0.000 0.472 394 L N 0.635 121.759 121.223 -0.164 0.000 1.989 394 L HA -0.200 4.136 4.340 -0.007 0.000 0.211 394 L C 2.668 179.343 176.870 -0.325 0.000 1.071 394 L CA 2.859 57.569 54.840 -0.216 0.000 0.749 394 L CB -1.474 40.532 42.059 -0.089 0.000 0.890 394 L HN 0.459 nan 8.230 nan 0.000 0.431 395 T N -2.700 111.613 114.554 -0.401 0.000 2.788 395 T HA -0.146 4.200 4.350 -0.007 0.000 0.268 395 T C 1.909 176.404 174.700 -0.342 0.000 1.044 395 T CA 1.162 63.016 62.100 -0.411 0.000 1.139 395 T CB -1.056 67.531 68.868 -0.468 0.000 0.867 395 T HN 0.402 nan 8.240 nan 0.000 0.454 396 A N 1.131 123.756 122.820 -0.324 0.000 1.902 396 A HA 0.080 4.396 4.320 -0.007 0.000 0.217 396 A C 2.050 179.528 177.584 -0.178 0.000 1.181 396 A CA 1.532 53.442 52.037 -0.211 0.000 0.623 396 A CB -1.104 17.795 19.000 -0.168 0.000 0.818 396 A HN 0.533 nan 8.150 nan 0.000 0.443 397 F N 0.559 120.272 119.950 -0.394 0.000 2.186 397 F HA -0.037 4.485 4.527 -0.007 0.000 0.299 397 F C 1.752 177.384 175.800 -0.280 0.000 1.090 397 F CA 1.225 59.012 58.000 -0.356 0.000 1.307 397 F CB -0.346 38.366 39.000 -0.481 0.000 1.019 397 F HN 0.127 nan 8.300 nan 0.000 0.489 398 L N 0.033 120.888 121.223 -0.613 0.000 2.109 398 L HA -0.136 4.200 4.340 -0.007 0.000 0.207 398 L C 2.606 179.200 176.870 -0.461 0.000 1.086 398 L CA 1.211 55.624 54.840 -0.711 0.000 0.760 398 L CB -0.896 40.735 42.059 -0.713 0.000 0.910 398 L HN 0.225 nan 8.230 nan 0.000 0.437 399 V N -2.775 116.944 119.914 -0.324 0.000 2.626 399 V HA -0.260 3.856 4.120 -0.007 0.000 0.252 399 V C 2.217 178.211 176.094 -0.167 0.000 1.067 399 V CA 1.578 63.751 62.300 -0.213 0.000 1.081 399 V CB -0.710 31.017 31.823 -0.160 0.000 0.686 399 V HN 0.527 nan 8.190 nan 0.000 0.468 400 Q N -0.469 119.215 119.800 -0.193 0.000 2.124 400 Q HA -0.142 4.194 4.340 -0.007 0.000 0.202 400 Q C 2.259 178.192 176.000 -0.113 0.000 0.977 400 Q CA 2.066 57.808 55.803 -0.102 0.000 0.850 400 Q CB -0.031 28.666 28.738 -0.068 0.000 0.901 400 Q HN 0.658 nan 8.270 nan 0.000 0.429 401 I N 0.757 121.140 120.570 -0.312 0.000 2.233 401 I HA -0.195 3.971 4.170 -0.007 0.000 0.243 401 I C 2.488 178.561 176.117 -0.074 0.000 1.093 401 I CA 1.493 62.643 61.300 -0.250 0.000 1.380 401 I CB -1.272 36.511 38.000 -0.362 0.000 1.067 401 I HN 0.299 nan 8.210 nan 0.000 0.413 402 S N 1.445 117.078 115.700 -0.111 0.000 2.469 402 S HA -0.042 4.424 4.470 -0.007 0.000 0.238 402 S C 2.131 176.721 174.600 -0.016 0.000 0.998 402 S CA 0.815 58.979 58.200 -0.060 0.000 0.957 402 S CB -0.456 62.682 63.200 -0.103 0.000 0.764 402 S HN 0.375 nan 8.310 nan 0.000 0.514 403 A N 1.581 124.415 122.820 0.023 0.000 1.969 403 A HA -0.027 4.289 4.320 -0.007 0.000 0.218 403 A C 1.489 179.041 177.584 -0.054 0.000 1.169 403 A CA 1.271 53.303 52.037 -0.010 0.000 0.635 403 A CB -0.767 18.235 19.000 0.003 0.000 0.810 403 A HN 0.692 nan 8.150 nan 0.000 0.445 404 H N -0.131 118.907 119.070 -0.053 0.000 2.568 404 H HA 0.197 4.749 4.556 -0.006 0.000 0.302 404 H C 1.907 177.220 175.328 -0.025 0.000 1.065 404 H CA 0.303 56.331 56.048 -0.034 0.000 1.140 404 H CB -0.129 29.617 29.762 -0.028 0.000 1.474 404 H HN 0.590 nan 8.280 nan 0.000 0.545 405 S N -0.328 115.409 115.700 0.062 0.000 2.419 405 S HA -0.217 4.249 4.470 -0.007 0.000 0.235 405 S C 1.488 176.106 174.600 0.030 0.000 1.019 405 S CA 1.394 59.616 58.200 0.036 0.000 0.982 405 S CB 0.019 63.223 63.200 0.007 0.000 0.789 405 S HN 0.450 nan 8.310 nan 0.000 0.490 406 D N 1.407 121.817 120.400 0.017 0.000 2.265 406 D HA -0.126 4.510 4.640 -0.007 0.000 0.208 406 D C 1.985 178.300 176.300 0.025 0.000 0.977 406 D CA 1.341 55.347 54.000 0.010 0.000 0.871 406 D CB -0.073 40.721 40.800 -0.010 0.000 0.925 406 D HN 0.675 nan 8.370 nan 0.000 0.485 407 Q N -0.177 119.651 119.800 0.046 0.000 2.548 407 Q HA -0.020 4.316 4.340 -0.007 0.000 0.230 407 Q C 1.599 177.631 176.000 0.054 0.000 0.899 407 Q CA 0.275 56.109 55.803 0.051 0.000 0.936 407 Q CB 0.148 28.925 28.738 0.066 0.000 1.114 407 Q HN 0.188 nan 8.270 nan 0.000 0.606 408 N N 0.345 119.084 118.700 0.065 0.000 2.463 408 N HA -0.085 4.651 4.740 -0.007 0.000 0.181 408 N C 0.009 175.557 175.510 0.063 0.000 1.078 408 N CA 0.472 53.560 53.050 0.063 0.000 0.902 408 N CB 0.270 38.793 38.487 0.060 0.000 0.970 408 N HN -0.113 nan 8.380 nan 0.000 0.451 409 K N -1.415 119.015 120.400 0.051 0.000 3.426 409 K HA -0.155 4.161 4.320 -0.007 0.000 0.315 409 K C -0.605 176.023 176.600 0.048 0.000 1.293 409 K CA 0.845 57.158 56.287 0.043 0.000 0.955 409 K CB -2.037 30.488 32.500 0.042 0.000 1.238 409 K HN 0.388 nan 8.250 nan 0.000 0.441 410 M N 1.485 121.119 119.600 0.057 0.000 2.852 410 M HA 0.138 4.614 4.480 -0.007 0.000 0.321 410 M C 0.792 177.107 176.300 0.024 0.000 1.337 410 M CA -0.009 55.329 55.300 0.063 0.000 1.406 410 M CB 0.266 32.933 32.600 0.111 0.000 1.152 410 M HN 0.091 nan 8.290 nan 0.000 0.508 411 T N 0.666 115.228 114.554 0.014 0.000 2.732 411 T HA 0.167 4.513 4.350 -0.007 0.000 0.287 411 T C 1.475 176.157 174.700 -0.029 0.000 0.993 411 T CA -0.121 61.972 62.100 -0.012 0.000 0.966 411 T CB 0.754 69.618 68.868 -0.006 0.000 1.047 411 T HN 0.546 nan 8.240 nan 0.000 0.527 412 N N 0.271 118.941 118.700 -0.050 0.000 2.289 412 N HA -0.049 4.687 4.740 -0.007 0.000 0.184 412 N C 1.926 177.417 175.510 -0.032 0.000 1.016 412 N CA 1.335 54.344 53.050 -0.068 0.000 0.872 412 N CB -0.570 37.866 38.487 -0.085 0.000 0.973 412 N HN 0.571 nan 8.380 nan 0.000 0.433 413 T N 0.859 115.409 114.554 -0.007 0.000 2.732 413 T HA -0.012 4.334 4.350 -0.007 0.000 0.261 413 T C 1.511 176.230 174.700 0.030 0.000 1.040 413 T CA 0.891 63.001 62.100 0.017 0.000 1.145 413 T CB -0.192 68.689 68.868 0.022 0.000 0.866 413 T HN 0.230 nan 8.240 nan 0.000 0.427 414 N N 1.402 120.120 118.700 0.031 0.000 2.166 414 N HA 0.042 4.778 4.740 -0.007 0.000 0.186 414 N C 1.828 177.382 175.510 0.074 0.000 1.019 414 N CA 0.753 53.833 53.050 0.051 0.000 0.856 414 N CB -0.560 37.958 38.487 0.052 0.000 0.993 414 N HN 0.319 nan 8.380 nan 0.000 0.426 415 L N 0.330 121.583 121.223 0.050 0.000 2.141 415 L HA -0.037 4.299 4.340 -0.007 0.000 0.209 415 L C 2.278 179.207 176.870 0.098 0.000 1.094 415 L CA 0.860 55.737 54.840 0.061 0.000 0.763 415 L CB -0.401 41.601 42.059 -0.094 0.000 0.908 415 L HN 0.122 nan 8.230 nan 0.000 0.437 416 A N -0.394 122.455 122.820 0.048 0.000 1.933 416 A HA -0.127 4.189 4.320 -0.007 0.000 0.218 416 A C 2.311 179.960 177.584 0.107 0.000 1.175 416 A CA 1.534 53.611 52.037 0.067 0.000 0.628 416 A CB -0.650 18.375 19.000 0.041 0.000 0.814 416 A HN 0.189 nan 8.150 nan 0.000 0.444 417 V N 0.234 120.205 119.914 0.094 0.000 2.261 417 V HA -0.239 3.877 4.120 -0.007 0.000 0.246 417 V C 2.725 178.873 176.094 0.090 0.000 1.047 417 V CA 2.115 64.466 62.300 0.085 0.000 1.015 417 V CB -0.964 30.900 31.823 0.068 0.000 0.642 417 V HN 0.607 nan 8.190 nan 0.000 0.446 418 V N -3.344 116.631 119.914 0.103 0.000 2.809 418 V HA -0.082 4.034 4.120 -0.007 0.000 0.256 418 V C 2.087 178.165 176.094 -0.026 0.000 1.080 418 V CA 1.668 63.998 62.300 0.051 0.000 1.102 418 V CB -0.810 31.056 31.823 0.070 0.000 0.705 418 V HN 0.370 nan 8.190 nan 0.000 0.475 419 F N 1.869 121.819 119.950 0.001 0.000 2.383 419 F HA 0.416 4.941 4.527 -0.004 0.000 0.287 419 F C 2.640 178.463 175.800 0.039 0.000 1.069 419 F CA 1.096 59.090 58.000 -0.010 0.000 1.402 419 F CB -0.809 38.133 39.000 -0.097 0.000 1.116 419 F HN 0.224 nan 8.300 nan 0.000 0.549 420 G N 1.578 110.515 108.800 0.229 0.000 2.703 420 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.222 420 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.222 420 G C -0.746 174.273 174.900 0.198 0.000 1.183 420 G CA 1.325 46.536 45.100 0.185 0.000 0.775 420 G HN 0.227 nan 8.290 nan 0.000 0.615 421 P HA -0.066 nan 4.420 nan 0.000 0.219 421 P C 1.609 179.091 177.300 0.303 0.000 1.146 421 P CA 1.105 64.332 63.100 0.211 0.000 0.808 421 P CB -0.035 31.741 31.700 0.127 0.000 0.779 422 N N -0.965 117.875 118.700 0.233 0.000 2.409 422 N HA 0.005 4.741 4.740 -0.007 0.000 0.179 422 N C 1.533 177.272 175.510 0.382 0.000 1.032 422 N CA 0.894 54.115 53.050 0.285 0.000 0.898 422 N CB -0.252 38.305 38.487 0.116 0.000 0.971 422 N HN 0.265 nan 8.380 nan 0.000 0.441 423 L N -0.251 121.138 121.223 0.277 0.000 2.307 423 L HA 0.207 4.543 4.340 -0.007 0.000 0.211 423 L C 0.190 177.066 176.870 0.011 0.000 1.099 423 L CA 0.262 55.197 54.840 0.159 0.000 0.816 423 L CB 0.159 42.317 42.059 0.165 0.000 0.952 423 L HN 0.053 nan 8.230 nan 0.000 0.455 424 L N -0.517 120.760 121.223 0.091 0.000 2.556 424 L HA 0.488 4.824 4.340 -0.007 0.000 0.257 424 L C -1.934 175.079 176.870 0.238 0.000 0.955 424 L CA -0.371 54.436 54.840 -0.054 0.000 0.850 424 L CB 2.022 44.114 42.059 0.054 0.000 1.398 424 L HN 0.152 nan 8.230 nan 0.000 0.412 425 W N 3.050 124.495 121.300 0.243 0.000 2.959 425 W HA 0.926 5.586 4.660 -0.000 0.000 0.358 425 W C -1.541 175.173 176.519 0.324 0.000 1.228 425 W CA -0.628 56.877 57.345 0.268 0.000 1.183 425 W CB 0.474 30.040 29.460 0.177 0.000 1.467 425 W HN 0.791 nan 8.180 nan 0.000 0.578 426 A N 1.190 124.313 122.820 0.505 0.000 2.288 426 A HA 0.617 4.933 4.320 -0.007 0.000 0.328 426 A C 0.883 178.604 177.584 0.228 0.000 1.123 426 A CA -0.722 51.386 52.037 0.118 0.000 0.861 426 A CB 1.255 20.287 19.000 0.053 0.000 1.272 426 A HN 0.632 nan 8.150 nan 0.000 0.490 427 K N 0.104 120.475 120.400 -0.049 0.000 2.097 427 K HA -0.067 4.249 4.320 -0.007 0.000 0.205 427 K C -0.186 176.430 176.600 0.028 0.000 1.050 427 K CA 1.137 57.420 56.287 -0.007 0.000 0.938 427 K CB -0.192 32.209 32.500 -0.166 0.000 0.718 427 K HN 0.750 nan 8.250 nan 0.000 0.442 428 D N -0.671 119.734 120.400 0.008 0.000 2.217 428 D HA 0.336 4.972 4.640 -0.007 0.000 0.243 428 D C 0.666 176.990 176.300 0.039 0.000 1.054 428 D CA -0.135 53.873 54.000 0.013 0.000 0.838 428 D CB 1.686 42.484 40.800 -0.003 0.000 1.162 428 D HN 0.009 nan 8.370 nan 0.000 0.472 429 A N 3.853 126.688 122.820 0.026 0.000 1.948 429 A HA -0.137 4.179 4.320 -0.007 0.000 0.220 429 A C 2.086 179.697 177.584 0.045 0.000 1.177 429 A CA 2.305 54.360 52.037 0.031 0.000 0.636 429 A CB -0.936 18.067 19.000 0.005 0.000 0.815 429 A HN 0.686 nan 8.150 nan 0.000 0.449 430 A N 0.021 122.862 122.820 0.035 0.000 1.877 430 A HA -0.099 4.217 4.320 -0.007 0.000 0.216 430 A C 2.124 179.743 177.584 0.057 0.000 1.186 430 A CA 1.554 53.613 52.037 0.037 0.000 0.620 430 A CB -0.655 18.360 19.000 0.025 0.000 0.822 430 A HN 0.545 nan 8.150 nan 0.000 0.443 431 I N -0.523 120.086 120.570 0.064 0.000 2.127 431 I HA -0.259 3.907 4.170 -0.007 0.000 0.241 431 I C 2.612 178.819 176.117 0.151 0.000 1.075 431 I CA 1.852 63.210 61.300 0.097 0.000 1.334 431 I CB -1.200 36.847 38.000 0.078 0.000 1.040 431 I HN 0.239 nan 8.210 nan 0.000 0.405 432 T N 1.596 116.249 114.554 0.165 0.000 2.653 432 T HA -0.235 4.111 4.350 -0.007 0.000 0.268 432 T C 1.893 176.684 174.700 0.152 0.000 1.035 432 T CA 1.792 64.019 62.100 0.211 0.000 1.154 432 T CB -0.474 68.519 68.868 0.207 0.000 0.862 432 T HN 0.200 nan 8.240 nan 0.000 0.441 433 L N 1.543 122.829 121.223 0.105 0.000 2.042 433 L HA -0.039 4.297 4.340 -0.007 0.000 0.210 433 L C 2.372 179.284 176.870 0.070 0.000 1.076 433 L CA 1.885 56.771 54.840 0.076 0.000 0.749 433 L CB -0.595 41.496 42.059 0.054 0.000 0.893 433 L HN 0.107 nan 8.230 nan 0.000 0.432 434 K N -0.391 120.053 120.400 0.073 0.000 2.063 434 K HA -0.135 4.181 4.320 -0.007 0.000 0.208 434 K C 1.513 178.145 176.600 0.053 0.000 1.048 434 K CA 1.500 57.823 56.287 0.059 0.000 0.928 434 K CB -0.185 32.353 32.500 0.063 0.000 0.713 434 K HN 0.430 nan 8.250 nan 0.000 0.442 435 A N 1.078 123.943 122.820 0.074 0.000 2.337 435 A HA 0.121 4.437 4.320 -0.007 0.000 0.227 435 A C 1.635 179.244 177.584 0.041 0.000 1.259 435 A CA -0.208 51.847 52.037 0.029 0.000 0.870 435 A CB -0.413 18.588 19.000 0.002 0.000 0.927 435 A HN 0.450 nan 8.150 nan 0.000 0.497 436 I N -0.179 120.431 120.570 0.067 0.000 2.163 436 I HA -0.328 3.838 4.170 -0.007 0.000 0.243 436 I C 2.024 178.178 176.117 0.062 0.000 1.085 436 I CA 1.977 63.322 61.300 0.075 0.000 1.347 436 I CB -0.041 38.002 38.000 0.072 0.000 1.044 436 I HN 0.385 nan 8.210 nan 0.000 0.408 437 N N 0.727 119.456 118.700 0.048 0.000 2.084 437 N HA -0.134 4.602 4.740 -0.007 0.000 0.190 437 N C -0.994 174.546 175.510 0.051 0.000 1.030 437 N CA 1.714 54.794 53.050 0.050 0.000 0.849 437 N CB -1.500 37.013 38.487 0.043 0.000 1.012 437 N HN 0.296 nan 8.380 nan 0.000 0.423 438 P HA -0.095 nan 4.420 nan 0.000 0.216 438 P C 1.104 178.410 177.300 0.010 0.000 1.150 438 P CA 0.977 64.079 63.100 0.003 0.000 0.843 438 P CB 0.062 31.721 31.700 -0.069 0.000 0.787 439 I N -1.086 119.500 120.570 0.026 0.000 2.202 439 I HA -0.221 3.945 4.170 -0.007 0.000 0.242 439 I C 1.879 178.073 176.117 0.128 0.000 1.091 439 I CA 1.364 62.712 61.300 0.081 0.000 1.368 439 I CB -0.680 37.385 38.000 0.108 0.000 1.058 439 I HN -0.052 nan 8.210 nan 0.000 0.410 440 N N 0.509 119.272 118.700 0.105 0.000 2.142 440 N HA -0.119 4.617 4.740 -0.007 0.000 0.186 440 N C 1.856 177.424 175.510 0.097 0.000 1.023 440 N CA 1.590 54.701 53.050 0.101 0.000 0.852 440 N CB -0.710 37.830 38.487 0.088 0.000 0.998 440 N HN 0.265 nan 8.380 nan 0.000 0.424 441 T N 0.930 115.547 114.554 0.104 0.000 2.684 441 T HA -0.131 4.215 4.350 -0.007 0.000 0.267 441 T C 1.625 176.401 174.700 0.127 0.000 1.036 441 T CA 0.891 63.069 62.100 0.131 0.000 1.148 441 T CB -0.466 68.495 68.868 0.155 0.000 0.863 441 T HN 0.196 nan 8.240 nan 0.000 0.436 442 F N 1.955 121.819 119.950 -0.143 0.000 2.171 442 F HA -0.121 4.401 4.527 -0.007 0.000 0.300 442 F C 2.440 178.204 175.800 -0.060 0.000 1.090 442 F CA 1.242 59.040 58.000 -0.336 0.000 1.293 442 F CB -0.883 37.836 39.000 -0.468 0.000 1.013 442 F HN 0.065 nan 8.300 nan 0.000 0.486 443 T N 0.340 114.861 114.554 -0.055 0.000 2.746 443 T HA -0.230 4.116 4.350 -0.007 0.000 0.267 443 T C 2.049 176.691 174.700 -0.097 0.000 1.039 443 T CA 1.662 63.702 62.100 -0.100 0.000 1.142 443 T CB -0.316 68.570 68.868 0.030 0.000 0.866 443 T HN 0.243 nan 8.240 nan 0.000 0.444 444 K N -0.023 120.371 120.400 -0.010 0.000 2.148 444 K HA -0.062 4.254 4.320 -0.007 0.000 0.204 444 K C 2.013 178.634 176.600 0.035 0.000 1.050 444 K CA 0.924 57.217 56.287 0.010 0.000 0.942 444 K CB -0.261 32.276 32.500 0.062 0.000 0.724 444 K HN 0.318 nan 8.250 nan 0.000 0.446 445 F N 1.554 121.454 119.950 -0.083 0.000 2.186 445 F HA -0.113 4.410 4.527 -0.007 0.000 0.299 445 F C 1.640 177.422 175.800 -0.029 0.000 1.090 445 F CA 1.148 59.162 58.000 0.024 0.000 1.307 445 F CB -0.010 38.972 39.000 -0.028 0.000 1.019 445 F HN -0.059 nan 8.300 nan 0.000 0.489 446 L N -0.322 120.821 121.223 -0.133 0.000 2.046 446 L HA -0.252 4.084 4.340 -0.007 0.000 0.208 446 L C 2.420 179.234 176.870 -0.094 0.000 1.077 446 L CA 1.186 55.947 54.840 -0.132 0.000 0.747 446 L CB -0.836 41.110 42.059 -0.189 0.000 0.896 446 L HN 0.208 nan 8.230 nan 0.000 0.432 447 L N -0.652 120.486 121.223 -0.143 0.000 2.056 447 L HA -0.186 4.150 4.340 -0.007 0.000 0.207 447 L C 2.258 179.012 176.870 -0.193 0.000 1.078 447 L CA 1.055 55.796 54.840 -0.166 0.000 0.749 447 L CB -0.695 41.257 42.059 -0.179 0.000 0.901 447 L HN 0.284 nan 8.230 nan 0.000 0.433 448 D N -0.928 119.326 120.400 -0.244 0.000 2.144 448 D HA -0.133 4.503 4.640 -0.007 0.000 0.200 448 D C 1.379 177.306 176.300 -0.623 0.000 0.978 448 D CA 1.282 55.036 54.000 -0.410 0.000 0.833 448 D CB -0.091 40.435 40.800 -0.457 0.000 0.961 448 D HN 0.439 nan 8.370 nan 0.000 0.470 449 H N 0.239 119.090 119.070 -0.365 0.000 2.490 449 H HA 0.124 4.676 4.556 -0.007 0.000 0.285 449 H C 1.346 176.570 175.328 -0.173 0.000 1.127 449 H CA -0.129 55.717 56.048 -0.337 0.000 0.993 449 H CB 0.930 30.325 29.762 -0.611 0.000 1.653 449 H HN 0.059 nan 8.280 nan 0.000 0.557 450 Q N 1.622 121.400 119.800 -0.038 0.000 2.045 450 Q HA -0.101 4.235 4.340 -0.007 0.000 0.206 450 Q C 2.359 178.440 176.000 0.135 0.000 0.991 450 Q CA 2.230 58.095 55.803 0.104 0.000 0.851 450 Q CB -0.650 28.092 28.738 0.006 0.000 0.911 450 Q HN 0.505 nan 8.270 nan 0.000 0.418 451 G N -0.424 108.401 108.800 0.041 0.000 2.448 451 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.219 451 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.219 451 G C 1.068 175.992 174.900 0.041 0.000 1.127 451 G CA 0.847 45.974 45.100 0.045 0.000 0.766 451 G HN 0.556 nan 8.290 nan 0.000 0.552 452 E N -0.411 119.802 120.200 0.023 0.000 2.250 452 E HA 0.141 4.487 4.350 -0.007 0.000 0.192 452 E C 2.320 178.897 176.600 -0.038 0.000 0.986 452 E CA 0.114 56.521 56.400 0.012 0.000 0.849 452 E CB 0.045 29.768 29.700 0.038 0.000 0.797 452 E HN 0.395 nan 8.360 nan 0.000 0.482 453 L N -0.452 120.702 121.223 -0.114 0.000 2.354 453 L HA 0.157 4.493 4.340 -0.007 0.000 0.212 453 L C 0.102 176.603 176.870 -0.616 0.000 1.091 453 L CA 0.215 54.819 54.840 -0.393 0.000 0.828 453 L CB 0.283 41.992 42.059 -0.584 0.000 0.973 453 L HN -0.028 nan 8.230 nan 0.000 0.461 454 F N 0.334 120.306 119.950 0.036 0.000 2.540 454 F HA 0.491 5.014 4.527 -0.007 0.000 0.317 454 F C -1.992 173.851 175.800 0.071 0.000 1.104 454 F CA -2.606 55.430 58.000 0.060 0.000 0.913 454 F CB 0.760 39.746 39.000 -0.023 0.000 1.170 454 F HN -0.264 nan 8.300 nan 0.000 0.450 455 P HA 0.226 nan 4.420 nan 0.000 0.277 455 P C -0.004 177.389 177.300 0.155 0.000 1.276 455 P CA -0.024 63.183 63.100 0.179 0.000 0.788 455 P CB 1.297 33.097 31.700 0.167 0.000 1.114 456 S N 0.000 115.764 115.700 0.106 0.000 2.498 456 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 456 S CA 0.000 58.250 58.200 0.083 0.000 1.107 456 S CB 0.000 63.255 63.200 0.092 0.000 0.593 456 S HN 0.000 nan 8.310 nan 0.000 0.517